(E)-1-[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one

C17H20N4O2S — CID 97369640

IUPAC(E)-1-[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1nc([C@H]2C[C@@H]3CCN(C(=O)/C=C/c4cccs4)C[C@H]3O2)n[nH]1
InChIInChI=1S/C17H20N4O2S/c1-11-18-17(20-19-11)14-9-12-6-7-21(10-15(12)23-14)16(22)5-4-13-3-2-8-24-13/h2-5,8,12,14-15H,6-7,9-10H2,1H3,(H,18,19,20)/b5-4+/t12-,14+,15+/m0/s1
InChIKeyVSHFUROBJCHKAU-ZNSQAGSRSA-N
MW344.44 g/mol
LogP2.57
Rot. Bonds3

About (E)-1-[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 97369640) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is (E)-1-[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID97369640
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name(E)-1-[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1nc([C@H]2C[C@@H]3CCN(C(=O)/C=C/c4cccs4)C[C@H]3O2)n[nH]1
InChIInChI=1S/C17H20N4O2S/c1-11-18-17(20-19-11)14-9-12-6-7-21(10-15(12)23-14)16(22)5-4-13-3-2-8-24-13/h2-5,8,12,14-15H,6-7,9-10H2,1H3,(H,18,19,20)/b5-4+/t12-,14+,15+/m0/s1
InChIKeyVSHFUROBJCHKAU-ZNSQAGSRSA-N
XLogP2.57
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 97369640) is (E)-1-[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one is Cc1nc([C@H]2C[C@@H]3CCN(C(=O)/C=C/c4cccs4)C[C@H]3O2)n[nH]1.
What is the InChIKey of (E)-1-[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is VSHFUROBJCHKAU-ZNSQAGSRSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-11-18-17(20-19-11)14-9-12-6-7-21(10-15(12)23-14)16(22)5-4-13-3-2-8-24-13/h2-5,8,12,14-15H,6-7,9-10H2,1H3,(H,18,19,20)/b5-4+/t12-,14+,15+/m0/s1.
What are the key properties of (E)-1-[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 344.44 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R,3aS,7aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 97369640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).